(E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine

C7H11N5 — CID 6072578

IUPAC(E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine
SMILESCN1CCC/C1=N\c1ncn[nH]1
InChIInChI=1S/C7H11N5/c1-12-4-2-3-6(12)10-7-8-5-9-11-7/h5H,2-4H2,1H3,(H,8,9,11)/b10-6+
InChIKeyAMVHBDMSJNWYDE-UXBLZVDNSA-N
MW165.20 g/mol
LogP0.56
Rot. Bonds1

About (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine

(E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine (PubChem CID 6072578) has the molecular formula C7H11N5 and a molecular weight of 165.20 g/mol. Its IUPAC name is (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine.

Molecular Properties

Compound Name(E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine
PubChem CID6072578
Molecular FormulaC7H11N5
Molecular Weight165.20 g/mol
Exact Mass165.10
IUPAC Name(E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine
SMILESCN1CCC/C1=N\c1ncn[nH]1
InChIInChI=1S/C7H11N5/c1-12-4-2-3-6(12)10-7-8-5-9-11-7/h5H,2-4H2,1H3,(H,8,9,11)/b10-6+
InChIKeyAMVHBDMSJNWYDE-UXBLZVDNSA-N
XLogP0.56
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine?
The IUPAC name of (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine (CID 6072578) is (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine.
What is the SMILES notation for (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine?
The canonical SMILES for (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine is CN1CCC/C1=N\c1ncn[nH]1.
What is the InChIKey of (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine?
The InChIKey is AMVHBDMSJNWYDE-UXBLZVDNSA-N. The full InChI is InChI=1S/C7H11N5/c1-12-4-2-3-6(12)10-7-8-5-9-11-7/h5H,2-4H2,1H3,(H,8,9,11)/b10-6+.
What are the key properties of (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine?
(E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine has a molecular weight of 165.20 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-imine is sourced from PubChem (CID 6072578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).